2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile

C27H16N2O — CID 145009816

IUPAC2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile
SMILESN#Cc1ccccc1N1c2c(ccc3ccccc23)Oc2ccc3ccccc3c21
InChIInChI=1S/C27H16N2O/c28-17-20-9-3-6-12-23(20)29-26-21-10-4-1-7-18(21)13-15-24(26)30-25-16-14-19-8-2-5-11-22(19)27(25)29/h1-16H
InChIKeyALDGLMNKNQZEJV-UHFFFAOYSA-N
MW384.44 g/mol
LogP7.44
Rot. Bonds1

About 2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile

2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile (PubChem CID 145009816) has the molecular formula C27H16N2O and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile
PubChem CID145009816
Molecular FormulaC27H16N2O
Molecular Weight384.44 g/mol
Exact Mass384.13
IUPAC Name2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile
SMILESN#Cc1ccccc1N1c2c(ccc3ccccc23)Oc2ccc3ccccc3c21
InChIInChI=1S/C27H16N2O/c28-17-20-9-3-6-12-23(20)29-26-21-10-4-1-7-18(21)13-15-24(26)30-25-16-14-19-8-2-5-11-22(19)27(25)29/h1-16H
InChIKeyALDGLMNKNQZEJV-UHFFFAOYSA-N
XLogP7.44
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile with MolForge

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Related Compounds

12,18-dioxa-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
CID 129289170
2-(2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-yl)benzene-1,3-dicarbonitrile
CID 145009800
2-(13-thia-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzene-1,3-dicarbonitrile
CID 145009815
2-phenoxazin-10-ylbenzene-1,3-dicarbonitrile
CID 145009760
4-(9-methylbenzo[a]phenothiazin-12-yl)-6-(9-methylbenzo[a]phenoxazin-12-yl)benzene-1,3-dicarbonitrile
CID 139402624
2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 58185057
2-(2-thia-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-yl)benzene-1,3-dicarbonitrile
CID 145009881
naphthalene-1-carbonitrile;sulfane
CID 175607355
6-phenoxazin-10-ylpyrene-1-carbonitrile
CID 145009256
13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 59572331
3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,2-dicarbonitrile
CID 121329042
2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328546

Frequently Asked Questions

What is the IUPAC name of 2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile?
The IUPAC name of 2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile (CID 145009816) is 2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile.
What is the SMILES notation for 2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile?
The canonical SMILES for 2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile is N#Cc1ccccc1N1c2c(ccc3ccccc23)Oc2ccc3ccccc3c21.
What is the InChIKey of 2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile?
The InChIKey is ALDGLMNKNQZEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O/c28-17-20-9-3-6-12-23(20)29-26-21-10-4-1-7-18(21)13-15-24(26)30-25-16-14-19-8-2-5-11-22(19)27(25)29/h1-16H.
What are the key properties of 2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile?
2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 7.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)benzonitrile is sourced from PubChem (CID 145009816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).